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Details of : Carvyl-Acetate
Canonical Smiles : Cc1=Ccc(Cc1Oc(=O)C)C(=C)C
Inchi Key : Ythrbofhfyzbrj-Uhfffaoysa-N
IUPAC : (2-Methyl-5-Prop-1-En-2-Ylcyclohex-2-En-1-Yl) Acetate
Pubchem ID : 7335
Smiles : C=C(C)C1CC=C(C)C(OC(C)=O)C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.13
Volume : 217.223
Density : 0.894
nHA : 2
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 2
TPSA : 26.3
logS : -2.606
logP: 2.993
logD7.4 : 2.69
ABSORPTION
Caco-2 Permeability : -4.312
MDCK Permeability : 0.0000239796
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.012
F20% : 0.544
F30% : 0.082
DISTRIBUTION
PPB : 0.671867
VD : 1.586
BBB Penetration : 0.978
Fu : 0.2547
METABOLISM
CYP 1A2 inhibitor : 0.238
CYP 1A2 substrate : 0.171
CYP 2C19 inhibitor : 0.051
CYP 2C19 substrate : 0.808
CYP 2C9 inhibitor : 0.04
CYP 2C9 substrate : 0.813
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.794
CYP 3A4 inhibitor : 0.123
CYP 3A4 substrate : 0.293
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MEDICINAL CHEMISTRY
QED : 0.499
SAscore : 3.592
Fsp : 0.583
MCE-18 : 19.368
NPscore : 2.648
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.873
DILI : 0.183
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.16
Skin Sensitization : 0.136
Carcinogencity : 0.652
Eye Corrosion : 0.754
Eye Irritation : 0.956
Respiratory Toxicity : 0.735
Bioconcentration Factor : 1.823
IGC50 : 3.072
LC50FM : 4.193
LC50DM : 6.228
NR-AR : 0.421
NR-AR-LBD: 0.028
NR-AhR : 0.013
NR-Aromatase : 0.006
NR-ER : 0.208
NR-ER-LBD : 0.278
NR-PPAR-gamma : 0.029
SR-ARE : 0.034
SR-ATAD5 : 0.007
SR-HSE : 0.109
SR-MMP : 0.02
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.186
t1/2 : 0.334
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